2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid

C17H20N2O5 — CID 138319844

IUPAC2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid
SMILESCc1cc(=O)oc2c(CN3CCN(CC(=O)O)CC3)c(O)ccc12
InChIInChI=1S/C17H20N2O5/c1-11-8-16(23)24-17-12(11)2-3-14(20)13(17)9-18-4-6-19(7-5-18)10-15(21)22/h2-3,8,20H,4-7,9-10H2,1H3,(H,21,22)
InChIKeyXOWBFDIQWPYDFQ-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.01
Rot. Bonds4

About 2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid

2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid (PubChem CID 138319844) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid
PubChem CID138319844
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid
SMILESCc1cc(=O)oc2c(CN3CCN(CC(=O)O)CC3)c(O)ccc12
InChIInChI=1S/C17H20N2O5/c1-11-8-16(23)24-17-12(11)2-3-14(20)13(17)9-18-4-6-19(7-5-18)10-15(21)22/h2-3,8,20H,4-7,9-10H2,1H3,(H,21,22)
InChIKeyXOWBFDIQWPYDFQ-UHFFFAOYSA-N
XLogP1.01
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 5350076
1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
CID 132585294
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 5391091
7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71754577
7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one
CID 71701378
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
CID 5389371
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 5417114
2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid
CID 130355789
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
CID 5322247
[4-methyl-8-(morpholin-4-ylmethyl)-2-oxochromen-7-yl] prop-2-enoate
CID 909765
2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid
CID 175599461

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid (CID 138319844) is 2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid is Cc1cc(=O)oc2c(CN3CCN(CC(=O)O)CC3)c(O)ccc12.
What is the InChIKey of 2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is XOWBFDIQWPYDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-11-8-16(23)24-17-12(11)2-3-14(20)13(17)9-18-4-6-19(7-5-18)10-15(21)22/h2-3,8,20H,4-7,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid?
2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 332.36 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 138319844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).